#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/34/4513479.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4513479
loop_
_publ_author_name
'Shi, Wei'
'Xing, Feifei'
'Bai, Yue-Ling'
'Hu, Meiling'
'Zhao, Yongmei'
'Li, Ming-Xing'
'Zhu, Shourong'
_publ_section_title
;
 High Sensitivity Viologen for a Facile and Versatile Sensor of Base and
 Solvent Polarity in Solution and Solid State in Air Atmosphere.
;
_journal_issue                   26
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              14493
_journal_page_last               14500
_journal_paper_doi               10.1021/acsami.5b03932
_journal_volume                  7
_journal_year                    2015
_chemical_formula_sum            'C78 H66 Bi2 Cl12 N6 O6'
_chemical_formula_weight         2026.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.874(3)
_cell_angle_beta                 107.017(3)
_cell_angle_gamma                99.008(3)
_cell_formula_units_Z            1
_cell_length_a                   11.585(3)
_cell_length_b                   13.311(3)
_cell_length_c                   14.923(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2031.1(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10605
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    4.775
_exptl_absorpt_correction_T_max  0.9105
_exptl_absorpt_correction_T_min  0.6467
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             994
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.850
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0582P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                5793
_reflns_number_total             7024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am5b03932_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4513479
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Bi1 Bi 0.851192(18) 0.281142(17) 0.180579(16) 0.04167(9) Uani 1 1 d .
C1 C -0.5814(8) 0.4890(10) 0.7510(8) 0.105(3) Uani 1 1 d .
H1 H -0.6482 0.5202 0.7397 0.126 Uiso 1 1 calc R
C2 C -0.5999(8) 0.3839(10) 0.6975(9) 0.121(4) Uani 1 1 d .
H2 H -0.6769 0.3450 0.6472 0.146 Uiso 1 1 calc R
C3 C -0.4699(8) 0.5510(8) 0.8202(7) 0.104(3) Uani 1 1 d .
H3 H -0.4584 0.6242 0.8555 0.125 Uiso 1 1 calc R
C4 C -0.5041(7) 0.3323(7) 0.7171(7) 0.101(3) Uani 1 1 d .
H4 H -0.5183 0.2582 0.6835 0.121 Uiso 1 1 calc R
C5 C -0.3722(7) 0.5016(7) 0.8372(6) 0.084(2) Uani 1 1 d .
H5 H -0.2939 0.5431 0.8839 0.100 Uiso 1 1 calc R
C6 C -0.3885(6) 0.3931(6) 0.7867(5) 0.0566(16) Uani 1 1 d .
C7 C -0.2854(5) 0.3387(5) 0.8074(5) 0.0513(15) Uani 1 1 d .
C8 C -0.1562(5) 0.4151(5) 0.8640(5) 0.0539(15) Uani 1 1 d .
H8A H -0.1442 0.4677 0.8319 0.065 Uiso 1 1 calc R
H8B H -0.1500 0.4547 0.9317 0.065 Uiso 1 1 calc R
C9 C -0.0453(5) 0.2889(5) 0.9180(5) 0.0532(16) Uani 1 1 d .
H9 H -0.1046 0.2724 0.9458 0.064 Uiso 1 1 calc R
C10 C 0.0295(5) 0.3842(4) 0.8280(4) 0.0488(14) Uani 1 1 d .
H10 H 0.0212 0.4330 0.7943 0.059 Uiso 1 1 calc R
C11 C 0.0521(5) 0.2414(5) 0.9275(5) 0.0530(15) Uani 1 1 d .
H11 H 0.0584 0.1922 0.9608 0.064 Uiso 1 1 calc R
C12 C 0.1412(5) 0.2670(4) 0.8871(4) 0.0428(13) Uani 1 1 d .
C13 C 0.1270(5) 0.3386(5) 0.8356(4) 0.0482(14) Uani 1 1 d .
H13 H 0.1845 0.3553 0.8063 0.058 Uiso 1 1 calc R
C14 C 0.2480(5) 0.2175(4) 0.8942(4) 0.0428(13) Uani 1 1 d .
C15 C 0.2346(5) 0.1108(5) 0.8876(5) 0.0526(15) Uani 1 1 d .
H15 H 0.1611 0.0711 0.8878 0.063 Uiso 1 1 calc R
C16 C 0.3300(5) 0.0631(5) 0.8807(5) 0.0542(16) Uani 1 1 d .
H16 H 0.3194 -0.0098 0.8739 0.065 Uiso 1 1 calc R
C17 C 0.3635(6) 0.2757(5) 0.9022(5) 0.0601(17) Uani 1 1 d .
H17 H 0.3775 0.3492 0.9109 0.072 Uiso 1 1 calc R
C18 C 0.4554(5) 0.2255(5) 0.8975(5) 0.0629(18) Uani 1 1 d .
H18 H 0.5327 0.2655 0.9040 0.076 Uiso 1 1 calc R
C19 C 0.5291(5) 0.0624(5) 0.8595(5) 0.0544(16) Uani 1 1 d .
H19A H 0.5284 0.0025 0.8842 0.065 Uiso 1 1 calc R
H19B H 0.6124 0.1118 0.8920 0.065 Uiso 1 1 calc R
C20 C 0.4975(6) 0.0194(6) 0.7477(5) 0.0665(18) Uani 1 1 d .
C21 C 0.5796(6) -0.0433(5) 0.7068(5) 0.0625(17) Uani 1 1 d .
C22 C 0.6742(7) -0.0698(6) 0.7665(7) 0.090(2) Uani 1 1 d .
H22 H 0.6881 -0.0492 0.8347 0.108 Uiso 1 1 calc R
C23 C 0.7521(8) -0.1275(7) 0.7281(9) 0.102(3) Uani 1 1 d .
H23 H 0.8160 -0.1462 0.7691 0.123 Uiso 1 1 calc R
C24 C 0.7290(11) -0.1543(8) 0.6285(10) 0.115(4) Uani 1 1 d .
H24 H 0.7812 -0.1896 0.6018 0.138 Uiso 1 1 calc R
C25 C 0.6316(13) -0.1316(10) 0.5644(10) 0.138(4) Uani 1 1 d .
H25 H 0.6152 -0.1551 0.4957 0.165 Uiso 1 1 calc R
C26 C 0.5581(9) -0.0717(8) 0.6070(7) 0.106(3) Uani 1 1 d .
H26 H 0.4950 -0.0516 0.5667 0.128 Uiso 1 1 calc R
C27 C 0.4488(5) 0.5258(5) 0.5041(4) 0.0477(14) Uani 1 1 d .
C28 C 0.3291(6) 0.4805(6) 0.4330(5) 0.082(2) Uani 1 1 d .
H28 H 0.3125 0.4156 0.3805 0.099 Uiso 1 1 calc R
C29 C 0.4644(6) 0.6184(5) 0.5801(5) 0.0618(17) Uani 1 1 d .
H29 H 0.5422 0.6509 0.6312 0.074 Uiso 1 1 calc R
C30 C 0.3680(6) 0.6648(5) 0.5830(5) 0.0615(17) Uani 1 1 d .
H30 H 0.3817 0.7282 0.6364 0.074 Uiso 1 1 calc R
C31 C 0.2347(6) 0.5296(6) 0.4387(5) 0.075(2) Uani 1 1 d .
H31 H 0.1548 0.4976 0.3904 0.090 Uiso 1 1 calc R
C32 C 0.1595(5) 0.6819(5) 0.5071(4) 0.0504(14) Uani 1 1 d .
H32A H 0.1729 0.7324 0.5731 0.061 Uiso 1 1 calc R
H32B H 0.0774 0.6314 0.4819 0.061 Uiso 1 1 calc R
C33 C 0.1668(7) 0.7427(6) 0.4376(5) 0.072(2) Uani 1 1 d .
C34 C 0.0758(6) 0.8083(5) 0.4166(4) 0.0528(15) Uani 1 1 d .
C35 C 0.0974(6) 0.8783(5) 0.3657(5) 0.0635(17) Uani 1 1 d .
H35 H 0.1673 0.8845 0.3470 0.076 Uiso 1 1 calc R
C36 C 0.0123(7) 0.9383(6) 0.3435(5) 0.0700(19) Uani 1 1 d .
H36 H 0.0275 0.9867 0.3116 0.084 Uiso 1 1 calc R
C37 C -0.0924(7) 0.9282(5) 0.3671(5) 0.0675(19) Uani 1 1 d .
H37 H -0.1488 0.9682 0.3501 0.081 Uiso 1 1 calc R
C38 C -0.1148(6) 0.8586(6) 0.4160(5) 0.0703(19) Uani 1 1 d .
H38 H -0.1862 0.8520 0.4326 0.084 Uiso 1 1 calc R
C39 C -0.0313(6) 0.7982(5) 0.4408(5) 0.0579(16) Uani 1 1 d .
H39 H -0.0472 0.7509 0.4736 0.070 Uiso 1 1 calc R
Cl1 Cl 0.60905(15) 0.20250(14) 0.16337(15) 0.0699(5) Uani 1 1 d .
Cl2 Cl 0.92926(18) 0.17437(14) 0.29879(13) 0.0689(5) Uani 1 1 d .
Cl3 Cl 0.83447(15) 0.10922(13) 0.02709(12) 0.0592(4) Uani 1 1 d .
Cl4 Cl 1.08684(14) 0.35367(13) 0.19161(13) 0.0601(4) Uani 1 1 d .
Cl5 Cl 0.89454(14) 0.46982(13) 0.33949(12) 0.0587(4) Uani 1 1 d .
Cl6 Cl 0.75265(15) 0.38478(14) 0.05090(12) 0.0632(4) Uani 1 1 d .
N1 N -0.0557(4) 0.3594(4) 0.8688(4) 0.0483(12) Uani 1 1 d .
N2 N 0.4376(4) 0.1196(4) 0.8836(4) 0.0476(12) Uani 1 1 d .
N3 N 0.2564(4) 0.6226(4) 0.5128(4) 0.0498(12) Uani 1 1 d .
O1 O -0.3034(4) 0.2411(4) 0.7817(4) 0.0706(12) Uani 1 1 d .
O2 O 0.4092(5) 0.0366(5) 0.6948(4) 0.1011(19) Uani 1 1 d .
O3 O 0.2437(7) 0.7365(7) 0.3984(6) 0.151(3) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
Cl2 Bi1 Cl3 87.94(6) .
Cl2 Bi1 Cl4 90.17(5) .
Cl3 Bi1 Cl4 86.13(5) .
Cl2 Bi1 Cl1 90.26(6) .
Cl3 Bi1 Cl1 92.13(5) .
Cl4 Bi1 Cl1 178.19(5) .
Cl2 Bi1 Cl5 92.93(6) .
Cl3 Bi1 Cl5 173.51(5) .
Cl4 Bi1 Cl5 87.43(5) .
Cl1 Bi1 Cl5 94.30(5) .
Cl2 Bi1 Cl6 176.15(5) .
Cl3 Bi1 Cl6 90.88(5) .
Cl4 Bi1 Cl6 93.40(5) .
Cl1 Bi1 Cl6 86.13(5) .
Cl5 Bi1 Cl6 88.65(5) .
C2 C1 C3 122.5(8) .
C2 C1 H1 118.8 .
C3 C1 H1 118.8 .
C1 C2 C4 120.3(9) .
C1 C2 H2 119.8 .
C4 C2 H2 119.8 .
C1 C3 C5 117.6(9) .
C1 C3 H3 121.2 .
C5 C3 H3 121.2 .
C6 C4 C2 118.8(9) .
C6 C4 H4 120.6 .
C2 C4 H4 120.6 .
C6 C5 C3 121.8(8) .
C6 C5 H5 119.1 .
C3 C5 H5 119.1 .
C4 C6 C5 118.9(7) .
C4 C6 C7 119.0(7) .
C5 C6 C7 122.0(6) .
O1 C7 C6 123.0(6) .
O1 C7 C8 122.1(5) .
C6 C7 C8 114.9(6) .
N1 C8 C7 113.4(5) .
N1 C8 H8A 108.9 .
C7 C8 H8A 108.9 .
N1 C8 H8B 108.9 .
C7 C8 H8B 108.9 .
H8A C8 H8B 107.7 .
N1 C9 C11 120.4(5) .
N1 C9 H9 119.8 .
C11 C9 H9 119.8 .
N1 C10 C13 120.5(5) .
N1 C10 H10 119.7 .
C13 C10 H10 119.7 .
C9 C11 C12 119.7(5) .
C9 C11 H11 120.2 .
C12 C11 H11 120.2 .
C11 C12 C13 118.5(5) .
C11 C12 C14 122.1(5) .
C13 C12 C14 119.3(5) .
C10 C13 C12 120.1(5) .
C10 C13 H13 119.9 .
C12 C13 H13 119.9 .
C15 C14 C17 117.7(5) .
C15 C14 C12 121.3(5) .
C17 C14 C12 120.9(5) .
C16 C15 C14 119.7(5) .
C16 C15 H15 120.1 .
C14 C15 H15 120.1 .
N2 C16 C15 121.0(5) .
N2 C16 H16 119.5 .
C15 C16 H16 119.5 .
C18 C17 C14 120.0(6) .
C18 C17 H17 120.0 .
C14 C17 H17 120.0 .
N2 C18 C17 121.5(5) .
N2 C18 H18 119.3 .
C17 C18 H18 119.3 .
N2 C19 C20 109.8(5) .
N2 C19 H19A 109.7 .
C20 C19 H19A 109.7 .
N2 C19 H19B 109.7 .
C20 C19 H19B 109.7 .
H19A C19 H19B 108.2 .
O2 C20 C21 122.4(7) .
O2 C20 C19 119.2(6) .
C21 C20 C19 118.4(6) .
C26 C21 C22 120.1(8) .
C26 C21 C20 117.8(7) .
C22 C21 C20 122.1(7) .
C21 C22 C23 122.0(9) .
C21 C22 H22 119.0 .
C23 C22 H22 119.0 .
C24 C23 C22 116.6(10) .
C24 C23 H23 121.7 .
C22 C23 H23 121.7 .
C23 C24 C25 123.3(10) .
C23 C24 H24 118.4 .
C25 C24 H24 118.4 .
C24 C25 C26 117.7(11) .
C24 C25 H25 121.1 .
C26 C25 H25 121.1 .
C21 C26 C25 120.2(10) .
C21 C26 H26 119.9 .
C25 C26 H26 119.9 .
C29 C27 C28 115.8(6) .
C29 C27 C27 123.3(7) 2_666
C28 C27 C27 120.9(7) 2_666
C31 C28 C27 121.2(7) .
C31 C28 H28 119.4 .
C27 C28 H28 119.4 .
C27 C29 C30 121.2(6) .
C27 C29 H29 119.4 .
C30 C29 H29 119.4 .
N3 C30 C29 122.0(6) .
N3 C30 H30 119.0 .
C29 C30 H30 119.0 .
N3 C31 C28 120.4(6) .
N3 C31 H31 119.8 .
C28 C31 H31 119.8 .
N3 C32 C33 108.1(5) .
N3 C32 H32A 110.1 .
C33 C32 H32A 110.1 .
N3 C32 H32B 110.1 .
C33 C32 H32B 110.1 .
H32A C32 H32B 108.4 .
O3 C33 C34 121.0(6) .
O3 C33 C32 120.0(6) .
C34 C33 C32 119.0(5) .
C39 C34 C35 119.4(5) .
C39 C34 C33 122.7(6) .
C35 C34 C33 117.7(6) .
C36 C35 C34 118.6(6) .
C36 C35 H35 120.7 .
C34 C35 H35 120.7 .
C37 C36 C35 121.8(6) .
C37 C36 H36 119.1 .
C35 C36 H36 119.1 .
C36 C37 C38 119.7(6) .
C36 C37 H37 120.1 .
C38 C37 H37 120.1 .
C37 C38 C39 120.4(7) .
C37 C38 H38 119.8 .
C39 C38 H38 119.8 .
C34 C39 C38 120.0(6) .
C34 C39 H39 120.0 .
C38 C39 H39 120.0 .
C9 N1 C10 120.6(5) .
C9 N1 C8 120.3(5) .
C10 N1 C8 119.0(4) .
C16 N2 C18 119.8(5) .
C16 N2 C19 119.5(5) .
C18 N2 C19 120.3(5) .
C30 N3 C31 119.3(5) .
C30 N3 C32 121.6(5) .
C31 N3 C32 118.6(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 Cl2 2.6218(15) .
Bi1 Cl3 2.6608(17) .
Bi1 Cl4 2.6891(16) .
Bi1 Cl1 2.7447(17) .
Bi1 Cl5 2.7629(17) .
Bi1 Cl6 2.7751(15) .
C1 C2 1.341(13) .
C1 C3 1.345(13) .
C1 H1 0.9300 .
C2 C4 1.398(12) .
C2 H2 0.9300 .
C3 C5 1.392(9) .
C3 H3 0.9300 .
C4 C6 1.373(9) .
C4 H4 0.9300 .
C5 C6 1.374(10) .
C5 H5 0.9300 .
C6 C7 1.494(8) .
C7 O1 1.207(7) .
C7 C8 1.508(8) .
C8 N1 1.471(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N1 1.348(6) .
C9 C11 1.369(7) .
C9 H9 0.9300 .
C10 N1 1.350(7) .
C10 C13 1.355(7) .
C10 H10 0.9300 .
C11 C12 1.384(7) .
C11 H11 0.9300 .
C12 C13 1.387(7) .
C12 C14 1.482(7) .
C13 H13 0.9300 .
C14 C15 1.375(7) .
C14 C17 1.390(8) .
C15 C16 1.373(8) .
C15 H15 0.9300 .
C16 N2 1.334(7) .
C16 H16 0.9300 .
C17 C18 1.350(8) .
C17 H17 0.9300 .
C18 N2 1.336(7) .
C18 H18 0.9300 .
C19 N2 1.466(7) .
C19 C20 1.506(9) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 O2 1.194(8) .
C20 C21 1.505(9) .
C21 C26 1.360(10) .
C21 C22 1.361(10) .
C22 C23 1.413(10) .
C22 H22 0.9300 .
C23 C24 1.356(13) .
C23 H23 0.9300 .
C24 C25 1.386(14) .
C24 H24 0.9300 .
C25 C26 1.415(12) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C29 1.355(9) .
C27 C28 1.385(8) .
C27 C27 1.479(11) 2_666
C28 C31 1.370(9) .
C28 H28 0.9300 .
C29 C30 1.363(8) .
C29 H29 0.9300 .
C30 N3 1.313(7) .
C30 H30 0.9300 .
C31 N3 1.327(8) .
C31 H31 0.9300 .
C32 N3 1.467(6) .
C32 C33 1.502(8) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 O3 1.201(8) .
C33 C34 1.492(8) .
C34 C39 1.388(8) .
C34 C35 1.400(8) .
C35 C36 1.388(9) .
C35 H35 0.9300 .
C36 C37 1.356(9) .
C36 H36 0.9300 .
C37 C38 1.373(9) .
C37 H37 0.9300 .
C38 C39 1.388(8) .
C38 H38 0.9300 .
C39 H39 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C3 C1 C2 C4 4.2(17) .
C2 C1 C3 C5 -1.4(15) .
C1 C2 C4 C6 -4.6(15) .
C1 C3 C5 C6 -1.1(13) .
C2 C4 C6 C5 2.2(13) .
C2 C4 C6 C7 -179.5(8) .
C3 C5 C6 C4 0.6(12) .
C3 C5 C6 C7 -177.6(7) .
C4 C6 C7 O1 -15.3(10) .
C5 C6 C7 O1 162.9(7) .
C4 C6 C7 C8 165.2(7) .
C5 C6 C7 C8 -16.5(9) .
O1 C7 C8 N1 9.8(8) .
C6 C7 C8 N1 -170.7(5) .
N1 C9 C11 C12 0.7(10) .
C9 C11 C12 C13 -1.7(9) .
C9 C11 C12 C14 -179.4(6) .
N1 C10 C13 C12 -1.0(9) .
C11 C12 C13 C10 1.8(9) .
C14 C12 C13 C10 179.6(5) .
C11 C12 C14 C15 36.5(9) .
C13 C12 C14 C15 -141.3(6) .
C11 C12 C14 C17 -147.0(6) .
C13 C12 C14 C17 35.2(8) .
C17 C14 C15 C16 -5.4(9) .
C12 C14 C15 C16 171.2(6) .
C14 C15 C16 N2 2.2(10) .
C15 C14 C17 C18 3.9(9) .
C12 C14 C17 C18 -172.7(6) .
C14 C17 C18 N2 1.0(10) .
N2 C19 C20 O2 1.0(9) .
N2 C19 C20 C21 -179.4(5) .
O2 C20 C21 C26 6.4(11) .
C19 C20 C21 C26 -173.2(7) .
O2 C20 C21 C22 -174.9(8) .
C19 C20 C21 C22 5.5(10) .
C26 C21 C22 C23 -0.5(12) .
C20 C21 C22 C23 -179.2(7) .
C21 C22 C23 C24 0.8(13) .
C22 C23 C24 C25 -2.7(16) .
C23 C24 C25 C26 4.0(18) .
C22 C21 C26 C25 1.9(14) .
C20 C21 C26 C25 -179.4(9) .
C24 C25 C26 C21 -3.5(16) .
C29 C27 C28 C31 2.1(11) .
C27 C27 C28 C31 -178.1(8) 2_666
C28 C27 C29 C30 -2.2(10) .
C27 C27 C29 C30 178.1(7) 2_666
C27 C29 C30 N3 -0.2(10) .
C27 C28 C31 N3 0.4(12) .
N3 C32 C33 O3 0.0(11) .
N3 C32 C33 C34 178.6(6) .
O3 C33 C34 C39 164.7(9) .
C32 C33 C34 C39 -14.0(10) .
O3 C33 C34 C35 -11.8(12) .
C32 C33 C34 C35 169.5(6) .
C39 C34 C35 C36 2.0(10) .
C33 C34 C35 C36 178.6(6) .
C34 C35 C36 C37 -2.1(11) .
C35 C36 C37 C38 1.3(11) .
C36 C37 C38 C39 -0.4(11) .
C35 C34 C39 C38 -1.1(10) .
C33 C34 C39 C38 -177.6(7) .
C37 C38 C39 C34 0.3(10) .
C11 C9 N1 C10 0.1(9) .
C11 C9 N1 C8 -176.4(6) .
C13 C10 N1 C9 0.1(9) .
C13 C10 N1 C8 176.6(6) .
C7 C8 N1 C9 -64.4(7) .
C7 C8 N1 C10 119.1(6) .
C15 C16 N2 C18 2.7(9) .
C15 C16 N2 C19 -169.9(6) .
C17 C18 N2 C16 -4.4(10) .
C17 C18 N2 C19 168.2(6) .
C20 C19 N2 C16 84.6(7) .
C20 C19 N2 C18 -88.0(7) .
C29 C30 N3 C31 2.8(10) .
C29 C30 N3 C32 -169.5(6) .
C28 C31 N3 C30 -2.8(11) .
C28 C31 N3 C32 169.7(7) .
C33 C32 N3 C30 93.0(7) .
C33 C32 N3 C31 -79.3(8) .
